Skip to main content
Article
Spectra and Geometries of Ar+ n (n = 30 - 60) [invited]
The Journal of Physical Chemistry (2001)
  • Jose Gascon, Departments of Chemistry and Physics and Astronomy, Louisiana State University, Baton Rouge
  • Randall W. Hall, Departments of Chemistry and Physics and Astronomy, Louisiana State University, Baton Rouge
Abstract
We report finite temperature simulations of AR+n (N = 30−60) using a semiempirical model Hamiltonian. We calculate the photoabsorption spectra and analyze the charge distribution in both ground and excited states. The maximum photoabsorption wavelength for this set of clusters is in good agreement with experimental data. We analyze the average position of the atoms and the finite temperature distribution of the positive charge over the cluster. We find the charge localized on three atoms in the ground state and over the first two solvation spheres in the excited states. The extent of delocalization in the excited states can be correlated with the shift in the maximum photoabsorption wavelength.
Disciplines
Publication Date
May 9, 2001
Citation Information
Jose Gascon and Randall W. Hall. "Spectra and Geometries of Ar+ n (n = 30 - 60) [invited]" The Journal of Physical Chemistry Vol. 105 Iss. 8 (2001) p. 6579 - 6582 ISSN: 0022-3654
Available at: http://works.bepress.com/randall_hall/41/